GENERAL INFO

Title: Cartap-hydrochloride_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3391 0.9599 0.3631 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1506 -96.2906 -100.7352 11.5191 -10.2338 -4.2282

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596513 Eh
Zero-point correction 0.233691 Eh
Thermal correction to Energy 0.251152 Eh
Thermal correction to Enthalpy 0.252096 Eh
Thermal correction to Gibbs Free Energy 0.187028 Eh
Sum of electronic and zero-point Energies -1386.922274 Eh
Sum of electronic and thermal Energies -1386.904813 Eh
Sum of electronic and thermal Enthalpies -1386.903869 Eh
Sum of electronic and thermal Free Energies -1386.968937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3391 0.9599 0.3631 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1506 -96.2906 -100.7352 11.5191 -10.2338 -4.2282

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596513 Eh

Energy Value Units
HF -1387.1559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3391 0.9599 0.3631 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1506 -96.2906 -100.7351 11.5191 -10.2338 -4.2282

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596513 Eh

Energy Value Units
HF -1387.1559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3391 0.9599 0.3631 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1506 -96.2906 -100.7351 11.5191 -10.2338 -4.2282

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1387.20751317 Eh

Energy Value Units
HF -1387.2075132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2743 0.9703 0.3214 3.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9714 -95.8666 -100.3947 11.0980 -10.0287 -4.0248

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